Information card for entry 7208337

Structure parameters

• Formula: C58 H46 O2 P2 S2
• Calculated formula: C58 H46 O2 P2 S2
• SMILES: c1(P(=S)(c2ccccc2)c2ccccc2)ccccc1[C@H]1[C@@H]([C@H](c2c(cccc2)P(=S)(c2ccccc2)c2ccccc2)[C@H]1C(=O)/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1
• Title of publication: Photochemical-mediated solid-state [2+2]-cycloaddition reactions of an unsymmetrical dibenzylidene acetone (monothiophos-dba)
• Authors of publication: Jarvis, A. G.; Sparkes, H. A.; Tallentire, S. E.; Hatcher, L. E.; Warren, M. R.; Raithby, P. R.; Allan, D. R.; Whitwood, A. C.; Cockett, M. C. R.; Duckett, S. B.; Clark, J. L.; Fairlamb, I. J. S.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5564
• a: 11.9199 ± 0.0002 Å
• b: 14.3119 ± 0.0004 Å
• c: 13.7279 ± 0.0004 Å
• α: 90°
• β: 102.026 ± 0.002°
• γ: 90°
• Cell volume: 2290.53 ± 0.1 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No